卤代甲烷的赝势从头算研究 Ⅱ.二卤代甲烷的化学键和电离势  

Pseudopotential ab initio Study on Halogenated Methanes Ⅱ. The Bonding and the lonization Potential of CH_2X_2(X = F, Cl, Br, I)

作　　者：耿志远[1] 王永成[1] 韦统师 

机构地区：[1]西北师范大学化学系,兰州730070

出　　处：《化学学报》1995年第3期223-226,共4页Acta Chimica Sinica

基　　金：甘肃省教育委员会资助的课题

摘　　要：本文应用相对论赝势ab initio方法对CH_2X_2(X=F,Cl,Br,Ⅰ)系列分子电子结构的变化规律进行了系统地研究,并根据Koopmans定理重新指定了光电子能谱.The electronic structures and the ionization potential of CH2X2(X = F, Cl, Br, I) were calculated using relativistic effective core potentials (ECPs) ab initio method. The characteristics of bonding were discussed and the photoelectron spectra of CH2X2 were reassigned.

关 键 词：赝势 电离热 从头算 化学键 二卤甲烷 

分 类 号：O623.21[理学—有机化学] O621.13[理学—化学]